2-oxo-4-[(2R)-2-phenylbutyl]chromene-3-carbonitrile

C20H17NO2 — CID 138978619

IUPAC2-oxo-4-[(2R)-2-phenylbutyl]chromene-3-carbonitrile
SMILESCC[C@H](Cc1c(C#N)c(=O)oc2ccccc12)c1ccccc1
InChIInChI=1S/C20H17NO2/c1-2-14(15-8-4-3-5-9-15)12-17-16-10-6-7-11-19(16)23-20(22)18(17)13-21/h3-11,14H,2,12H2,1H3/t14-/m1/s1
InChIKeyWVZBLRMVZBPLKK-CQSZACIVSA-N
MW303.36 g/mol
LogP4.40
Rot. Bonds4

About 2-oxo-4-[(2R)-2-phenylbutyl]chromene-3-carbonitrile

2-oxo-4-[(2R)-2-phenylbutyl]chromene-3-carbonitrile (PubChem CID 138978619) has the molecular formula C20H17NO2 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-oxo-4-[(2R)-2-phenylbutyl]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-oxo-4-[(2R)-2-phenylbutyl]chromene-3-carbonitrile
PubChem CID138978619
Molecular FormulaC20H17NO2
Molecular Weight303.36 g/mol
Exact Mass303.13
IUPAC Name2-oxo-4-[(2R)-2-phenylbutyl]chromene-3-carbonitrile
SMILESCC[C@H](Cc1c(C#N)c(=O)oc2ccccc12)c1ccccc1
InChIInChI=1S/C20H17NO2/c1-2-14(15-8-4-3-5-9-15)12-17-16-10-6-7-11-19(16)23-20(22)18(17)13-21/h3-11,14H,2,12H2,1H3/t14-/m1/s1
InChIKeyWVZBLRMVZBPLKK-CQSZACIVSA-N
XLogP4.40
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-oxo-4-pent-4-enylchromene-3-carbonitrile
CID 102371513
3,4-diethylchromen-2-one
CID 11680028
4-hydrazinyl-2-oxochromene-3-carbonitrile
CID 71337522
2-ethyl-4-oxochromene-3-carbonitrile
CID 102579893
4-methyl-3-(2-methylpropyl)chromen-2-one
CID 170712354
3-(2-methylpropyl)-2-phenyl-1-benzofuran
CID 11572364
3-oxo-1-phenylbenzo[f]chromene-2-carbonitrile
CID 102100955
4-[[(1S,2R)-1-hydroxy-8-methoxy-1,2-dihydronaphthalen-2-yl]methyl]-2-oxochromene-3-carbonitrile
CID 132524676
(4S)-2-amino-4-[(2R)-butan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 6934996
4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one
CID 54704412
2-benzyl-4-oxochromene-3-carbonitrile
CID 102579889
azane;pentan-3-ylbenzene
CID 19774895

Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-[(2R)-2-phenylbutyl]chromene-3-carbonitrile?
The IUPAC name of 2-oxo-4-[(2R)-2-phenylbutyl]chromene-3-carbonitrile (CID 138978619) is 2-oxo-4-[(2R)-2-phenylbutyl]chromene-3-carbonitrile.
What is the SMILES notation for 2-oxo-4-[(2R)-2-phenylbutyl]chromene-3-carbonitrile?
The canonical SMILES for 2-oxo-4-[(2R)-2-phenylbutyl]chromene-3-carbonitrile is CC[C@H](Cc1c(C#N)c(=O)oc2ccccc12)c1ccccc1.
What is the InChIKey of 2-oxo-4-[(2R)-2-phenylbutyl]chromene-3-carbonitrile?
The InChIKey is WVZBLRMVZBPLKK-CQSZACIVSA-N. The full InChI is InChI=1S/C20H17NO2/c1-2-14(15-8-4-3-5-9-15)12-17-16-10-6-7-11-19(16)23-20(22)18(17)13-21/h3-11,14H,2,12H2,1H3/t14-/m1/s1.
What are the key properties of 2-oxo-4-[(2R)-2-phenylbutyl]chromene-3-carbonitrile?
2-oxo-4-[(2R)-2-phenylbutyl]chromene-3-carbonitrile has a molecular weight of 303.36 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-[(2R)-2-phenylbutyl]chromene-3-carbonitrile is sourced from PubChem (CID 138978619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).